Electronic and Topological Analysis for New Phases of Chromium Nitride

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dc.citation.journalTitlePHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
dc.contributor.authorMarin-Suarez, Marco
dc.contributor.authorAlzate-Vargas, Leidy L.
dc.contributor.authorDavid, Jorge
dc.contributor.authorArroyave-Franco, Mauricio
dc.contributor.authorVelez, Mario E.
dc.contributor.departmentUniversidad EAFIT. Departamento de Cienciasspa
dc.contributor.researchgroupLógica y Computaciónspa
dc.creatorMarin-Suarez, Marco
dc.creatorAlzate-Vargas, Leidy L.
dc.creatorDavid, Jorge
dc.creatorArroyave-Franco, Mauricio
dc.creatorVelez, Mario E.
dc.date.accessioned2021-03-26T21:32:05Z
dc.date.available2021-03-26T21:32:05Z
dc.date.issued2018-01-01
dc.description.abstractChromium nitride (CrN) in its NaCl-type phase has been widely studied through density functional theory (DFT) in order to analyze its electronic properties. By the means of DFT with the Becke's three parameter Lee-Yang-Parr (B3LYP) hybrid functional, the same stoichiometry is studied in two unreported hypothetical phases in addition to the nonsynthesized and previously reported zinc-blende-type phase. The cohesive energy of every structure is calculated, and the analysis of this quantity indicated that all crystals are stable and that there is an unreported phase more stable than the synthesized one. The calculated electronic dispersion relation and density of electronic states allowed for the determination that these three phases have a conducting behavior. The symmetry of some bands is determined as a result of the crystal field splitting for chromium d states. The topology of the electron density was studied in order to determine its properties at bond critical points (BCPs). The form of the Laplacian of the density and its gradient trajectories allowed to locate ring critical points in these structures. From these calculations, it is concluded that all three phases are ionic crystals. The synthesized NaCl-type phase is studied in order to compare and confirm the results. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheimeng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=7841
dc.identifier.doi10.1002/pssa.201700576
dc.identifier.issn18626300
dc.identifier.issn18626319
dc.identifier.otherWOS;000419754600015
dc.identifier.otherSCOPUS;2-s2.0-85040310301
dc.identifier.urihttp://hdl.handle.net/10784/27350
dc.languageeng
dc.publisherWILEY-V C H VERLAG GMBH
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85040310301&doi=10.1002%2fpssa.201700576&partnerID=40&md5=a021361903c6e174d02dad8269a766da
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1862-6300
dc.sourcePHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
dc.subjectAspect ratioeng
dc.subjectComputational mechanicseng
dc.subjectLaplace transformseng
dc.subjectTargeted drug deliveryeng
dc.subjectAngular deformationeng
dc.subjectClosed-form expressioneng
dc.subjectControlled drug releaseeng
dc.subjectControlled releaseeng
dc.subjectEffective time constantseng
dc.subjectLegendre polynomialseng
dc.subjectSolute concentrationseng
dc.subjectSpherical coordinateseng
dc.subjectControlled drug deliveryeng
dc.titleElectronic and Topological Analysis for New Phases of Chromium Nitrideeng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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